Structure–biological activity relationships in a zinc( ii ) pyrazole halide complex [ZnCl ₂ (η ¹ -4BrPz) ₂ ] via noncovalent interactions, molecular docking, and antimicrobial studies

Q: What does this research mean for the field?

The synthesized zinc(II) pyrazole complex [ZnCl2(η1-4BrPz)2] is structurally stabilized by halogen contacts, π-stacking, and hydrogen bonding, and exhibits promising antibacterial activity. Novelty: ClaimNovelty.INCREMENTAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

Hiba Khlifi; Naoufel Ben Hamadi; Noureddine Mhadhbi; Antonio Sánchez-Coronilla; Khaled Hamden; Ahlem Guesmi; Lotfi KHEZAMI; Hajir Wahbi; Houcine Naïli

doi:10.1039/d6ra01123c

January 1, 2026RSC AdvancesOpen Access

Structure–biological activity relationships in a zinc( ii ) pyrazole halide complex [ZnCl ₂ (η ¹ -4BrPz) ₂ ] via noncovalent interactions, molecular docking, and antimicrobial studies

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Key Points

To explore the structure-activity relationships of a zinc(II) pyrazole complex and its biological properties.
Synthesis and characterization of zinc(II) complex [ZnCl2(η1-4BrPz)2]
Computational analyses using DFT, ELF, NCI, and Hirshfeld
Evaluation of antimicrobial activity through antibacterial assays.
Antibacterial assays indicate significant activity against target bacteria.
Molecular interactions such as halogen contacts and π-stacking enhance crystal stability.
Stable crystal structure influenced by multiple noncovalent interactions.

Implication

Reveals promising antibacterial activity of zinc(II) pyrazole complex, indicating potential therapeutic use.

Abstract

The zinc( ii ) pyrazole complex [ZnCl 2 (η 1 -4BrPz) 2 ] was synthesized and characterized. DFT, ELF, NCI, and Hirshfeld analyses show that halogen contacts, π-stacking, and H-bonding stabilize the crystal. Antibacterial assays reveal promising activity.

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Cite This Study

Khlifi et al. (2026) studied this question.

synapsesocial.com/papers/6a23ba1771a5da9775e75e41 https://doi.org/10.1039/d6ra01123c

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Structure–biological activity relationships in a zinc( ii ) pyrazole halide complex [ZnCl ₂ (η ¹ -4BrPz) ₂ ] via noncovalent interactions, molecular docking, and antimicrobial studies

Key Points

Implication

Abstract

Discussion

Cite This Study

Structure–biological activity relationships in a zinc( ii ) pyrazole halide complex [ZnCl ₂ (η ¹ -4BrPz) ₂ ] via noncovalent interactions, molecular docking, and antimicrobial studies

Key Points

Implication

Abstract

Discussion

Cite This Study

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